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	hartrees
Energy at 0K	-154.792517
Energy at 298.15K	-154.794651
Nuclear repulsion energy	89.276747

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3117	3012	0.00
2	A_g	2199	2126	0.00
3	A_g	1472	1422	0.00
4	A_g	905	874	0.00
5	A_u	778	752	0.00
6	B_1u	3119	3015	6.18
7	B_1u	1682	1626	21.57
8	B_1u	1413	1366	0.04
9	B_2g	892	862	0.00
10	B_2g	575	556	0.00
11	B_2u	3191	3085	4.74
12	B_2u	1046	1011	0.76
13	B_2u	225	218	6.96
14	B_3g	3192	3085	0.00
15	B_3g	1026	992	0.00
16	B_3g	362	350	0.00
17	B_3u	896	866	95.12
18	B_3u	231	223	5.99

Atom	y (Å)	z (Å)
C1	0.000	0.632
C2	0.000	-0.632
C3	0.000	1.943
C4	0.000	-1.943
H5	0.925	2.508
H6	-0.925	2.508
H7	0.925	-2.508
H8	-0.925	-2.508

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2633	1.3115	2.5748	2.0919	2.0919	3.2731	3.2731
C2	1.2633		2.5748	1.3115	3.2731	3.2731	2.0919	2.0919
C3	1.3115	2.5748		3.8864	1.0835	1.0835	4.5464	4.5464
C4	2.5748	1.3115	3.8864		4.5464	4.5464	1.0835	1.0835
H5	2.0919	3.2731	1.0835	4.5464		1.8491	5.0164	5.3463
H6	2.0919	3.2731	1.0835	4.5464	1.8491		5.3463	5.0164
H7	3.2731	2.0919	4.5464	1.0835	5.0164	5.3463		1.8491
H8	3.2731	2.0919	4.5464	1.0835	5.3463	5.0164	1.8491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.430
C1	C3	H6	121.430	C2	C1	C3	180.000
C2	C4	H7	121.430	C2	C4	H8	121.430
H5	C3	H6	117.139	H7	C4	H8	117.139

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.136
2	C	0.136
3	C	-0.389
4	C	-0.389
5	H	0.126
6	H	0.126
7	H	0.126
8	H	0.126

<r²>	92.882
(<r²>)^1/2	9.638

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)